CID 9575085

4-acetamido-3-chlorobenzaldehyde thiosemicarbazone

Structural Information

Molecular Formula
C10H11ClN4OS
SMILES
CC(=O)NC1=C(C=C(C=C1)/C=N/NC(=S)N)Cl
InChI
InChI=1S/C10H11ClN4OS/c1-6(16)14-9-3-2-7(4-8(9)11)5-13-15-10(12)17/h2-5H,1H3,(H,14,16)(H3,12,15,17)/b13-5+
InChIKey
DLFXVTRFUJVREQ-WLRTZDKTSA-N
Compound name
N-[4-[(E)-(carbamothioylhydrazinylidene)methyl]-2-chlorophenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

270.0342 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.04148 159.5
[M+Na]+ 293.02342 166.3
[M-H]- 269.02692 164.1
[M+NH4]+ 288.06802 176.5
[M+K]+ 308.99736 161.1
[M+H-H2O]+ 253.03146 153.1
[M+HCOO]- 315.03240 177.1
[M+CH3COO]- 329.04805 205.3
[M+Na-2H]- 291.00887 160.8
[M]+ 270.03365 160.2
[M]- 270.03475 160.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe